2-(2-oxo-3,4-dihydro-2H-1,3-benzoxazin-3-yl)acetamide

• ChemBase ID: 126435
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: O=C(N)CN1C(=O)Oc2ccccc2C1
• Canonical SMILES: NC(=O)CN1Cc2ccccc2OC1=O
• InChI: InChI=1S/C10H10N2O3/c11-9(13)6-12-5-7-3-1-2-4-8(7)15-10(12)14/h1-4H,5-6H2,(H2,11,13)
• InChIKey: KYCBWEZLKCTALM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-3,4-dihydro-2H-1,3-benzoxazin-3-yl)acetamide
• IUPAC Traditional name: caroxazone
• Synonyms: Caroxazone

Database IDs

• CAS Number: 18464-39-6
• PubChem SID: 162220769
• PubChem CID: 29083
• Chemspider ID: 27057
• Unique Ingredient Identifier: 807N226MNL
• Wikipedia Title: Caroxazone

CALCULATED PROPERTIES

• Acid pKa: 15.423154
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.11658138
• LogD (pH = 7.4): 0.11658139
• Log P: 0.11658138
• Molar Refractivity: 52.1219 cm^3
• Polarizability: 20.103792 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Rx-only